Debyecalculator

Changelog

New Features
- **Partial Scattering Support:** The `DebyeCalculator` now includes the ability to generate partial scattering from structures. For detailed examples, refer to the `Demo.ipynb` notebook or the README.
- **Demo Notebook:** A comprehensive demo covering the major capabilities of `DebyeCalculator` is now available. You can access it locally by running `Demo.ipynb` or view it online (see the README for details).

Improvements
- **Bug Fixes:** Several minor bugs have been resolved.
- **Project Configuration:** Simplifications and updates have been made to the `project.toml` file, including renaming for clarity.

Changelog

Added
- **Enhanced form-factors:** Updated the form-factor calculations for neutron scattering, improving accuracy (35).
- **Automatic qstep adjustment:** Implemented automatic adjustment of the `qstep` parameter to optimal values when not explicitly provided. Users will receive a `UserWarning` if the value is considered too large, helping prevent potential issues (3595406).

Fixed
- **Dependency Error:** Resolved an issue that caused nanoparticle generation to halt due to dependency errors with ASE (36).
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Expect future releases to contain additional functionalities. We are working on implementing some of your great suggestions!

We are excited to announce the release of DebyeCalculator v1.0.7!

This is the first stable release of DebyeCalculator, a powerful tool for calculating the scattering intensity $I(Q)$ through the Debye scattering equation, the Total Scattering Structure Function $S(Q)$, the Reduced Total Scattering Function $F(Q)$, and the Reduced Atomic Pair Distribution Function $G(r)$ from atomic structures.

This release includes:

- **GPU Acceleration**: Optimized code for the calculation of the Debye scattering equation on Graphics processing units (GPUs) which accelerate the calculations with orders of magnitudes.
- **Support for Multiple Input Formats**: Ability to calculate scattering patterns from atomic structures defined in XYZ files, CIF files, or directly as tuples in Python.
- **Flexible Parameter Configuration**: Easy-to-use interface for updating calculation parameters, including the range and step size for Q values, and the type of radiation used for scattering.
- **Documentation**: Detailed instructions for installation, usage, and troubleshooting, as well as additional implementation details. Documentations of the latest release can be found [here](https://debyecalculator.readthedocs.io/en/latest/index.html).
- **Installation via Pip**: DebyeCalculator can be conveniently installed using [pip](https://pypi.org/project/debyecalculator/).
- **Benchmarking**: Test out the package on your local machine or cluster and see the performance you can gain by using DebyeCalculator.


Please refer to the [README](https://github.com/FrederikLizakJohansen/DebyeCalculator) for more detailed information on how to install and use DebyeCalculator.

If you have any questions or encounter any issues, please don't hesitate to open an issue on our [GitHub repository](https://github.com/FrederikLizakJohansen/DebyeCalculator/issues).